Bovine Metabolome Database: Showing metabocard for TG(21:0/10:0/12:0) (BMDB0068672)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:42:25 UTC

Update Date

2020-05-21 16:29:11 UTC

BMDB ID

BMDB0068672

Secondary Accession Numbers

BMDB68672

Metabolite Identification

Common Name

TG(21:0/10:0/12:0)

Description

TG(21:0/10:0/12:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(21:0/10:0/12:0) is made up of one heneicosanoyl(R1), one decanoyl(R2), and one dodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-heneicosyloyl-2-decanoyl-3-lauroyl-glycerol	SMPDB, HMDB
TG(43:0)	SMPDB, HMDB
Tag(21:0/10:0/12:0)	SMPDB, HMDB
Tag(43:0)	SMPDB, HMDB
Triacylglycerol(21:0/10:0/12:0)	SMPDB, HMDB
Triacylglycerol(43:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
TG(21:0/10:0/12:0)	SMPDB
1-heneicosyloyl-2-animal fats-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
TG(43:0)	Lipid Annotator
1-heneicosyloyl-2-decanoic acid-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator
TAG(21:0/10:0/12:0)	Lipid Annotator
Tracylglycerol(21:0/10:0/12:0)	Lipid Annotator, HMDB
Tracylglycerol(43:0)	Lipid Annotator, HMDB
TAG(43:0)	Lipid Annotator

Chemical Formula

C₄₆H₈₈O₆

Average Molecular Weight

737.204

Monoisotopic Molecular Weight

736.658090554

IUPAC Name

(2R)-2-(decanoyloxy)-3-(dodecanoyloxy)propyl henicosanoate

Traditional Name

(2R)-2-(decanoyloxy)-3-(dodecanoyloxy)propyl henicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C46H88O6/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-28-31-33-36-39-45(48)51-42-43(52-46(49)40-37-34-29-15-12-9-6-3)41-50-44(47)38-35-32-30-27-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1

InChI Key

RLDRTGLQUJHDBK-VZUYHUTRSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.42	ALOGPS
logP	16.7	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	218.29 m³·mol⁻¹	ChemAxon
Polarizability	98.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-61cf1616bce1fd688177	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-61cf1616bce1fd688177	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029i-0000490300-d6a6fdd3d6b268d698e8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05d1-0906020100-956628b0565a665502a0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057j-0926010000-d1fb8185575e4ff16853	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aea-3904000000-a995e1053c5b0d74b46e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1500021900-6c5d5d5d896c18c3b1fc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-8900036200-69c7a6d5b0f66027da32	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3976001000-707cf38b768bd6574202	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029i-0100490300-603353c685888e28666b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-428ca15cf4bb30c875f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-428ca15cf4bb30c875f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007o-0004090400-c1fe9828d7dcd8de1f25	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0414050900-d6b867984dd31f2c965a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0933010000-f4ccd322edc1668f6840	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-1914000000-9bb109acff8fe05eb734	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-5f74721f66bb8428e1b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-5f74721f66bb8428e1b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000900-5f74721f66bb8428e1b8	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0065294

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB037322

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131772883

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Diacylglycerol O-acyltransferase 1

General function:: Not Available
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:: DGAT1
Uniprot ID:: Q8MK44
Molecular weight:: 55602.0

Reactions

DG(21:0/10:0/0:0) + Lauroyl-CoA → TG(21:0/10:0/12:0) + Coenzyme A	details

Showing metabocard for TG(21:0/10:0/12:0) (BMDB0068672)

Structure for BMDB0068672 (TG(21:0/10:0/12:0))

Enzymes

Reactions